CID 5472440

Artepillin c

Structural Information

Molecular Formula
C19H24O3
SMILES
CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)/C=C/C(=O)O)C
InChI
InChI=1S/C19H24O3/c1-13(2)5-8-16-11-15(7-10-18(20)21)12-17(19(16)22)9-6-14(3)4/h5-7,10-12,22H,8-9H2,1-4H3,(H,20,21)/b10-7+
InChIKey
KABCFARPAMSXCC-JXMROGBWSA-N
Compound name
(E)-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

101
References

346
Patents

300.17255 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.179826 173.2
[M+Na]+ 323.161768 178.8
[M-H]- 299.165274 173.7
[M+NH4]+ 318.206373 187.5
[M+K]+ 339.135708 173.6
[M+H-H2O]+ 283.169810 167.3
[M+HCOO]- 345.170751 189.9
[M+CH3COO]- 359.186401 203.3
[M+Na-2H]- 321.147216 169.5
[M]+ 300.17200142 173.6
[M]- 300.17309858 173.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe